(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol

C12H17N5O4 — CID 174642180

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol
SMILES[H]/N=C1\N=C(C)N=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC21C
InChIInChI=1S/C12H17N5O4/c1-5-15-10(13)12(2)11(16-5)17(4-14-12)9-8(20)7(19)6(3-18)21-9/h4,6-9,13,18-20H,3H2,1-2H3/b13-10-/t6-,7-,8-,9-,12?/m1/s1
InChIKeySCXNLEFTXHSDQH-XPSRNYAUSA-N
MW295.30 g/mol
LogP-1.66
Rot. Bonds2

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol (PubChem CID 174642180) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol
PubChem CID174642180
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol
SMILES[H]/N=C1\N=C(C)N=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC21C
InChIInChI=1S/C12H17N5O4/c1-5-15-10(13)12(2)11(16-5)17(4-14-12)9-8(20)7(19)6(3-18)21-9/h4,6-9,13,18-20H,3H2,1-2H3/b13-10-/t6-,7-,8-,9-,12?/m1/s1
InChIKeySCXNLEFTXHSDQH-XPSRNYAUSA-N
XLogP-1.66
TPSA134.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one
CID 175490734
[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 154108022
2,5-diamino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 56986147
(2R,3R,4S,5R)-2-(5,6-diamino-2H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67350682
(2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 138811082
(2R,3R,5S)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094042
(2R,3R,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094040
(2R,4R,5R)-2-(2,4-dimethyl-6-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 58706071
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,4-triazole-3-carboximidamide
CID 57368657
3-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iminopyridin-2-one
CID 126578665
2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid
CID 175433870
1-[(3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 59108290

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol (CID 174642180) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol is [H]/N=C1\N=C(C)N=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC21C.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is SCXNLEFTXHSDQH-XPSRNYAUSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-5-15-10(13)12(2)11(16-5)17(4-14-12)9-8(20)7(19)6(3-18)21-9/h4,6-9,13,18-20H,3H2,1-2H3/b13-10-/t6-,7-,8-,9-,12?/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 295.30 g/mol, XLogP of -1.66, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 174642180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).